18-Mar-2024, 15:55:48
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Traditional ML algorithm Performance
Dataset Size = 500
c term coefficient = 0.023871288687861196
bv term coefficient = 4.563610313549197
ang term coefficient = 0.09360958693962791
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Training set
Set size = 300
R2 = 0.925
MAE = 0.131
RMSE = 0.167
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.167
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Validation set
Set size = 100
R2 = 0.938
MAE = 0.125
RMSE = 0.157
Mean Bias Error = 0.025
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.155
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Test set
Set size = 100
R2 = 0.937
MAE = 0.140
RMSE = 0.180
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.051
Error Standard Deviation = 0.180
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.558 eV    (index=44)
02) 46.vasp    Error: -0.669 eV    (index=86)
